dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C10H13BrO5 — CID 547691

IUPACdimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(Br)(O2)C1C(=O)OC
InChIInChI=1S/C10H13BrO5/c1-14-8(12)6-5-3-4-10(11,16-5)7(6)9(13)15-2/h5-7H,3-4H2,1-2H3
InChIKeyKKKBNHFVARCVDF-UHFFFAOYSA-N
MW293.11 g/mol
LogP0.85
Rot. Bonds2

About dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 547691) has the molecular formula C10H13BrO5 and a molecular weight of 293.11 g/mol. Its IUPAC name is dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID547691
Molecular FormulaC10H13BrO5
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Namedimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(Br)(O2)C1C(=O)OC
InChIInChI=1S/C10H13BrO5/c1-14-8(12)6-5-3-4-10(11,16-5)7(6)9(13)15-2/h5-7H,3-4H2,1-2H3
InChIKeyKKKBNHFVARCVDF-UHFFFAOYSA-N
XLogP0.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 547691) is dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CCC(Br)(O2)C1C(=O)OC.
What is the InChIKey of dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is KKKBNHFVARCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO5/c1-14-8(12)6-5-3-4-10(11,16-5)7(6)9(13)15-2/h5-7H,3-4H2,1-2H3.
What are the key properties of dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 293.11 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-bromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 547691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).